(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H21N3O5S — CID 18807253

About (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18807253) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18807253
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(OCC)cc1
• InChI: InChI=1S/C25H21N3O5S/c1-3-14-27-24(29)23(34-25(27)26-18-8-10-20(11-9-18)32-4-2)16-21-12-13-22(33-21)17-6-5-7-19(15-17)28(30)31/h3,5-13,15-16H,1,4,14H2,2H3/b23-16-,26-25+
• InChIKey: UBZHHBJXYVBVJY-IVCURSBOSA-N
• XLogP: 6.04
• TPSA: 98.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18807253) is (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(OCC)cc1.

What is the InChIKey of (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is UBZHHBJXYVBVJY-IVCURSBOSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-3-14-27-24(29)23(34-25(27)26-18-8-10-20(11-9-18)32-4-2)16-21-12-13-22(33-21)17-6-5-7-19(15-17)28(30)31/h3,5-13,15-16H,1,4,14H2,2H3/b23-16-,26-25+.

What are the key properties of (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 475.53 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18807253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).